POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates
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Abstract We present a computer program for calculating rate constants of gas-phase chemical reactions involving one or two reactants with a total of three to ten atoms. The program accepts information about the potential energy surface in the form of either an analytic potential energy function or a sequence of geometries, energies, gradients and second (or higher) derivative matrices at points along the reaction path. In the former case the program itself calculates the reaction pathe and the sequenc... Title of program: POLYRATE Catalogue Id: ABBD_v1_0 Nature of problem The program calculates unimolecular and bimolecular gas-phase chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases) from potential energy surfaces. Rate constants may be calculated for canonical or microcanonical ensembles. In addition, rates may be calculated for adiabatic and diabatic reactions in which one or more of the vibrational modes is restricted to the ground state or to the first excited state, while the translational, rotational, and remaining ... Versions of this program held in the CPC repository in Mendeley Data ABBD_v1_0; POLYRATE; 10.1016/0010-4655(87)90069-5 ABBD_v2_0; POLYRATE 4.0.1; 10.1016/0010-4655(92)90012-N ABBD_v3_0; POLYRATE, version 6.5; 10.1016/0010-4655(95)00037-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
摘要：本文介绍一款用于计算含1~2个反应物、总原子数为3至10个的气相化学反应速率常数（rate constants）的计算机程序。该程序可接收两类形式的势能面（potential energy surface）信息：一是解析势能函数，二是沿反应路径上各点的几何结构、能量、能量梯度以及二阶（或更高阶）导数矩阵序列。若采用前者，程序将自行计算反应路径及该序列…… 程序名称：POLYRATE 目录编号：ABBD_v1_0 问题属性：本程序可基于势能面计算多原子物种（原子与双原子分子作为特殊情况亦可）的单分子（unimolecular）及双分子（bimolecular）气相化学反应速率。可针对正则系综（canonical ensemble）或微正则系综（microcanonical ensemble）计算速率常数；此外，还可计算绝热（adiabatic）与非绝热（diabatic）反应的速率——此类反应中，一个或多个振动模式（vibrational mode）被限定于基态（ground state）或第一激发态（first excited state），而平动、转动及其余…… 存放在Mendeley数据中的CPC程序库版本： ABBD_v1_0；POLYRATE；10.1016/0010-4655(87)90069-5 ABBD_v2_0；POLYRATE 4.0.1；10.1016/0010-4655(92)90012-N ABBD_v3_0；POLYRATE 6.5版；10.1016/0010-4655(95)00037-G 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018年）。
